(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate

C30H39F3N6O4S — CID 67404455

IUPAC(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H39F3N6O4S/c1-30(2,3)27(39(19-23(32)17-34)29(40)43-37-12-14-38(15-13-37)44(4,41)42)28-35-26(24-16-22(31)10-11-25(24)33)20-36(28)18-21-8-6-5-7-9-21/h5-11,16,20,23,27H,12-15,17-19,34H2,1-4H3/t23-,27-/m0/s1
InChIKeyCPULFWUEKGLJLG-HOFKKMOUSA-N
MW636.74 g/mol
LogP4.19
Rot. Bonds10

About (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate

(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 67404455) has the molecular formula C30H39F3N6O4S and a molecular weight of 636.74 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID67404455
Molecular FormulaC30H39F3N6O4S
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Name(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H39F3N6O4S/c1-30(2,3)27(39(19-23(32)17-34)29(40)43-37-12-14-38(15-13-37)44(4,41)42)28-35-26(24-16-22(31)10-11-25(24)33)20-36(28)18-21-8-6-5-7-9-21/h5-11,16,20,23,27H,12-15,17-19,34H2,1-4H3/t23-,27-/m0/s1
InChIKeyCPULFWUEKGLJLG-HOFKKMOUSA-N
XLogP4.19
TPSA114.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate (CID 67404455) is (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)ON1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is CPULFWUEKGLJLG-HOFKKMOUSA-N. The full InChI is InChI=1S/C30H39F3N6O4S/c1-30(2,3)27(39(19-23(32)17-34)29(40)43-37-12-14-38(15-13-37)44(4,41)42)28-35-26(24-16-22(31)10-11-25(24)33)20-36(28)18-21-8-6-5-7-9-21/h5-11,16,20,23,27H,12-15,17-19,34H2,1-4H3/t23-,27-/m0/s1.
What are the key properties of (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 636.74 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 67404455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).